(2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H28N6O4 — CID 154217751

About (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 154217751) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 154217751
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCN(CC(C)c1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C21H28N6O4/c1-3-26(9-12(2)13-7-5-4-6-8-13)21-24-18(22)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h4-8,11-12,14,16-17,20,28-30H,3,9-10H2,1-2H3,(H2,22,24,25)/t12?,14-,16-,17-,20-/m1/s1
• InChIKey: ONIMHQYOMLWKQI-LUKQQSODSA-N
• XLogP: 0.65
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 154217751) is (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCN(CC(C)c1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is ONIMHQYOMLWKQI-LUKQQSODSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-3-26(9-12(2)13-7-5-4-6-8-13)21-24-18(22)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h4-8,11-12,14,16-17,20,28-30H,3,9-10H2,1-2H3,(H2,22,24,25)/t12?,14-,16-,17-,20-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 428.49 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 154217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).